(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid

C58H68F2N6O10 — CID 165107668

IUPAC(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)c3cc(F)c(C)cc3OC)c2C1.COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@H](C(=O)O)c3cc(F)c(C)cc3OC)c2C1
InChIInChI=1S/2C29H34FN3O5/c2*1-17-13-25(37-2)20(14-23(17)30)22(28(34)35)16-33-24-10-9-18-11-12-32(29(36)38-3)15-21(18)26(24)31-27(33)19-7-5-4-6-8-19/h2*9-10,13-14,19,22H,4-8,11-12,15-16H2,1-3H3,(H,34,35)/t2*22-/m10/s1
InChIKeyZKMKUUOUUSUDIN-IKXJNKEISA-N
MW1047.21 g/mol
LogP11.07
Rot. Bonds12

About (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid

(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid (PubChem CID 165107668) has the molecular formula C58H68F2N6O10 and a molecular weight of 1047.21 g/mol. Its IUPAC name is (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
PubChem CID165107668
Molecular FormulaC58H68F2N6O10
Molecular Weight1047.21 g/mol
Exact Mass1046.50
IUPAC Name(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)c3cc(F)c(C)cc3OC)c2C1.COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@H](C(=O)O)c3cc(F)c(C)cc3OC)c2C1
InChIInChI=1S/2C29H34FN3O5/c2*1-17-13-25(37-2)20(14-23(17)30)22(28(34)35)16-33-24-10-9-18-11-12-32(29(36)38-3)15-21(18)26(24)31-27(33)19-7-5-4-6-8-19/h2*9-10,13-14,19,22H,4-8,11-12,15-16H2,1-3H3,(H,34,35)/t2*22-/m10/s1
InChIKeyZKMKUUOUUSUDIN-IKXJNKEISA-N
XLogP11.07
TPSA187.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.21
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid (CID 165107668) is (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid is COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)c3cc(F)c(C)cc3OC)c2C1.COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@H](C(=O)O)c3cc(F)c(C)cc3OC)c2C1.
What is the InChIKey of (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid?
The InChIKey is ZKMKUUOUUSUDIN-IKXJNKEISA-N. The full InChI is InChI=1S/2C29H34FN3O5/c2*1-17-13-25(37-2)20(14-23(17)30)22(28(34)35)16-33-24-10-9-18-11-12-32(29(36)38-3)15-21(18)26(24)31-27(33)19-7-5-4-6-8-19/h2*9-10,13-14,19,22H,4-8,11-12,15-16H2,1-3H3,(H,34,35)/t2*22-/m10/s1.
What are the key properties of (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid?
(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid has a molecular weight of 1047.21 g/mol, XLogP of 11.07, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 165107668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).